tert-butyl (2S)-1-[(3S)-3-[(3R)-3-(acetyloxy)-4-methoxy-4-oxobutanethioamido]-4-(tert-butoxy)-4-oxobutanethioyl]azetidine-2-carboxylate

• ChemBase ID: 163196
• Molecular Formular: C23H36N2O8S2
• Molecular Mass: 532.67054
• Monoisotopic Mass: 532.19130812
• SMILES: C1CN([C@@H]1C(=O)OC(C)(C)C)C(=S)C[C@H](NC(=S)C[C@@H](OC(=O)C)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H](CC(=S)N[C@H](C(=O)OC(C)(C)C)CC(=S)N1CC[C@H]1C(=O)OC(C)(C)C)OC(=O)C
• InChI: InChI=1S/C23H36N2O8S2/c1-13(26)31-16(21(29)30-8)12-17(34)24-14(19(27)32-22(2,3)4)11-18(35)25-10-9-15(25)20(28)33-23(5,6)7/h14-16H,9-12H2,1-8H3,(H,24,34)/t14-,15-,16+/m0/s1
• InChIKey: PMPVSDNBRRXKNQ-HRCADAONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-1-[(3S)-3-[(3R)-3-(acetyloxy)-4-methoxy-4-oxobutanethioamido]-4-(tert-butoxy)-4-oxobutanethioyl]azetidine-2-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-1-[(3S)-3-[(3R)-3-(acetyloxy)-4-methoxy-4-oxobutanethioamido]-4-(tert-butoxy)-4-oxobutanethioyl]azetidine-2-carboxylate
• Synonyms: (αS,2S)-α-[[(3S)-3-(Acetyloxy)-4-methoxy-4-oxo-1-thioxobutyl]amino]-2-[(1,1-dimethylethoxy)carbonyl]-γ-thioxo-1-azetidinebutanoic Acid; (2S,3S,3''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tert-butoxythiocarbonylpropanoyl]azetidine-2-thiocarboxylic Acid tert-Butyl Ester

Database IDs

• CAS Number: 201283-57-0
• PubChem SID: 162257331
• PubChem CID: 29975158

CALCULATED PROPERTIES

• Acid pKa: 11.583799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6930001
• LogD (pH = 7.4): 1.6929752
• Log P: 1.6932776
• Molar Refractivity: 135.6017 cm^3
• Polarizability: 54.632668 Å^3
• Polar Surface Area: 120.47 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Brown Solid